element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 19:04:55 -894.930403 0.5791 BFGS: 1 19:04:59 -895.147424 0.4013 BFGS: 2 19:05:01 -895.434339 0.2930 BFGS: 3 19:05:04 -895.498271 0.2336 BFGS: 4 19:05:07 -895.737612 0.4314 BFGS: 5 19:05:11 -895.859171 0.5493 BFGS: 6 19:05:16 -896.268695 0.9410 BFGS: 7 19:05:23 -896.559530 1.2203 BFGS: 8 19:05:29 -897.004310 1.0014 BFGS: 9 19:05:35 -897.409390 1.2612 BFGS: 10 19:05:39 -897.828981 1.2367 BFGS: 11 19:05:44 -898.418933 1.2203 BFGS: 12 19:05:51 -899.120803 0.9265 BFGS: 13 19:05:57 -899.521336 0.6571 BFGS: 14 19:06:02 -900.030700 0.6278 BFGS: 15 19:06:09 -900.553053 0.7424 BFGS: 16 19:06:13 -901.195601 1.8097 BFGS: 17 19:06:17 -901.898349 1.7647 BFGS: 18 19:06:22 -902.765711 0.6996 BFGS: 19 19:06:25 -903.382461 0.8134 BFGS: 20 19:06:32 -903.891887 0.9656 BFGS: 21 19:06:36 -904.359058 1.0659 BFGS: 22 19:06:40 -904.921127 1.1664 BFGS: 23 19:06:43 -905.622487 1.0618 BFGS: 24 19:06:45 -906.266710 0.5675 BFGS: 25 19:06:50 -906.618436 0.5033 BFGS: 26 19:06:52 -906.881546 0.4865 BFGS: 27 19:06:55 -907.071764 0.4917 BFGS: 28 19:07:01 -907.243223 0.4320 BFGS: 29 19:07:06 -907.402051 0.5889 BFGS: 30 19:07:12 -907.488752 0.6065 BFGS: 31 19:07:16 -907.585145 0.5451 BFGS: 32 19:07:19 -907.647317 0.4701 BFGS: 33 19:07:21 -907.725080 0.3919 BFGS: 34 19:07:26 -907.813985 0.4220 BFGS: 35 19:07:33 -907.907107 0.4406 BFGS: 36 19:07:37 -908.012639 0.3833 BFGS: 37 19:07:42 -908.114853 0.2947 BFGS: 38 19:07:46 -908.204394 0.2934 BFGS: 39 19:07:50 -908.279848 0.2907 BFGS: 40 19:07:55 -908.341242 0.2680 BFGS: 41 19:07:59 -908.393520 0.2378 BFGS: 42 19:08:04 -908.440910 0.2426 BFGS: 43 19:08:08 -908.493119 0.2383 BFGS: 44 19:08:11 -908.542183 0.2348 BFGS: 45 19:08:18 -908.571021 0.2303 BFGS: 46 19:08:23 -908.587737 0.2271 BFGS: 47 19:08:26 -908.616362 0.2257 BFGS: 48 19:08:30 -908.638446 0.2290 BFGS: 49 19:08:32 -908.659077 0.2349 BFGS: 50 19:08:35 -908.679257 0.2419 BFGS: 51 19:08:37 -908.699253 0.2494 BFGS: 52 19:08:43 -908.719317 0.2570 BFGS: 53 19:08:48 -908.739697 0.2649 BFGS: 54 19:08:51 -908.760693 0.2738 BFGS: 55 19:08:56 -908.788490 0.2859 BFGS: 56 19:09:01 -908.829193 0.3040 BFGS: 57 19:09:05 -908.892911 0.3312 BFGS: 58 19:09:10 -908.978624 0.3584 BFGS: 59 19:09:15 -909.044073 0.3735 BFGS: 60 19:09:16 -909.094492 0.4145 BFGS: 61 19:09:20 -909.144967 0.4607 BFGS: 62 19:09:24 -909.197376 0.4663 BFGS: 63 19:09:30 -909.250434 0.4512 BFGS: 64 19:09:34 -909.302673 0.4266 BFGS: 65 19:09:38 -909.352820 0.3957 BFGS: 66 19:09:43 -909.400149 0.3626 BFGS: 67 19:09:47 -909.444091 0.3543 BFGS: 68 19:09:53 -909.484559 0.3502 BFGS: 69 19:09:58 -909.521430 0.3469 BFGS: 70 19:10:02 -909.554882 0.3438 BFGS: 71 19:10:08 -909.585002 0.3412 BFGS: 72 19:10:14 -909.612035 0.3388 BFGS: 73 19:10:17 -909.636172 0.3366 BFGS: 74 19:10:23 -909.657709 0.3342 BFGS: 75 19:10:26 -909.676956 0.3320 BFGS: 76 19:10:31 -909.694300 0.3298 BFGS: 77 19:10:36 -909.710127 0.3277 BFGS: 78 19:10:42 -909.724837 0.3256 BFGS: 79 19:10:45 -909.738795 0.3238 BFGS: 80 19:10:51 -909.752330 0.3220 BFGS: 81 19:10:57 -909.765707 0.3204 BFGS: 82 19:11:03 -909.779135 0.3190 BFGS: 83 19:11:09 -909.792767 0.3176 BFGS: 84 19:11:14 -909.806708 0.3163 BFGS: 85 19:11:18 -909.821020 0.3150 BFGS: 86 19:11:22 -909.835732 0.3138 BFGS: 87 19:11:27 -909.850849 0.3133 BFGS: 88 19:11:32 -909.866352 0.3239 BFGS: 89 19:11:39 -909.882209 0.3337 BFGS: 90 19:11:43 -909.898367 0.3429 BFGS: 91 19:11:45 -909.914751 0.3515 BFGS: 92 19:11:50 -909.931930 0.3595 BFGS: 93 19:11:57 -909.950662 0.3669 BFGS: 94 19:12:02 -909.971680 0.3736 BFGS: 95 19:12:09 -909.995568 0.3793 BFGS: 96 19:12:11 -910.022597 0.3834 BFGS: 97 19:12:16 -910.052607 0.3855 BFGS: 98 19:12:17 -910.085035 0.3853 BFGS: 99 19:12:20 -910.119146 0.3828 BFGS: 100 19:12:25 -910.154259 0.3786 BFGS: 101 19:12:31 -910.189852 0.3734 BFGS: 102 19:12:35 -910.225578 0.3676 BFGS: 103 19:12:40 -910.261228 0.3615 BFGS: 104 19:12:46 -910.296361 0.3548 BFGS: 105 19:12:49 -910.332091 0.3496 BFGS: 106 19:12:52 -910.367646 0.3444 BFGS: 107 19:12:58 -910.403430 0.3395 BFGS: 108 19:13:06 -910.439181 0.3349 BFGS: 109 19:13:08 -910.474998 0.3303 BFGS: 110 19:13:12 -910.510787 0.3304 BFGS: 111 19:13:18 -910.546551 0.3320 BFGS: 112 19:13:23 -910.582242 0.3335 BFGS: 113 19:13:26 -910.617830 0.3349 BFGS: 114 19:13:29 -910.653267 0.3363 BFGS: 115 19:13:32 -910.688494 0.3376 BFGS: 116 19:13:39 -910.723445 0.3387 BFGS: 117 19:13:42 -910.758047 0.3395 BFGS: 118 19:13:49 -910.792224 0.3400 BFGS: 119 19:13:54 -910.825901 0.3400 BFGS: 120 19:13:59 -910.859000 0.3395 BFGS: 121 19:14:01 -910.891435 0.3386 BFGS: 122 19:14:03 -910.923124 0.3371 BFGS: 123 19:14:05 -910.954005 0.3352 BFGS: 124 19:14:09 -910.984028 0.3329 BFGS: 125 19:14:13 -911.013146 0.3300 BFGS: 126 19:14:15 -911.041267 0.3267 BFGS: 127 19:14:19 -911.068363 0.3228 BFGS: 128 19:14:23 -911.094430 0.3184 BFGS: 129 19:14:26 -911.119461 0.3133 BFGS: 130 19:14:30 -911.143505 0.3076 BFGS: 131 19:14:34 -911.166645 0.3013 BFGS: 132 19:14:39 -911.188999 0.2944 BFGS: 133 19:14:44 -911.210699 0.2868 BFGS: 134 19:14:48 -911.231880 0.2787 BFGS: 135 19:14:51 -911.252672 0.2701 BFGS: 136 19:14:57 -911.273245 0.2699 BFGS: 137 19:15:00 -911.293626 0.2730 BFGS: 138 19:15:04 -911.313938 0.2756 BFGS: 139 19:15:07 -911.334235 0.2774 BFGS: 140 19:15:12 -911.354633 0.2783 BFGS: 141 19:15:17 -911.375134 0.2779 BFGS: 142 19:15:21 -911.395834 0.2760 BFGS: 143 19:15:22 -911.416599 0.2721 BFGS: 144 19:15:28 -911.437592 0.2659 BFGS: 145 19:15:35 -911.458592 0.2561 BFGS: 146 19:15:38 -911.481108 0.2405 BFGS: 147 19:15:43 -911.501522 0.2144 BFGS: 148 19:15:48 -911.522712 0.1834 BFGS: 149 19:15:51 -911.550588 0.1352 BFGS: 150 19:15:56 -911.574609 0.1418 BFGS: 151 19:15:59 -911.606148 0.1634 BFGS: 152 19:16:02 -911.662472 0.2147 BFGS: 153 19:16:05 -911.824072 0.2442 BFGS: 154 19:16:12 -911.895740 0.2993 BFGS: 155 19:16:18 -911.936264 0.3066 BFGS: 156 19:16:24 -912.056712 0.2923 BFGS: 157 19:16:29 -912.148929 0.4549 BFGS: 158 19:16:35 -912.225406 0.4819 BFGS: 159 19:16:38 -912.386280 0.3971 BFGS: 160 19:16:41 -912.504021 0.4397 BFGS: 161 19:16:44 -912.631582 0.6601 BFGS: 162 19:16:47 -912.701439 0.7158 BFGS: 163 19:16:50 -912.784551 0.6891 BFGS: 164 19:16:52 -912.845065 0.5761 BFGS: 165 19:16:55 -912.898519 0.3790 BFGS: 166 19:16:58 -912.920601 0.2796 BFGS: 167 19:17:01 -912.941198 0.2047 BFGS: 168 19:17:06 -912.958843 0.1522 BFGS: 169 19:17:12 -912.974511 0.1212 BFGS: 170 19:17:15 -912.986215 0.1133 BFGS: 171 19:17:20 -912.996442 0.1047 BFGS: 172 19:17:21 -913.007479 0.1092 BFGS: 173 19:17:25 -913.018049 0.0987 BFGS: 174 19:17:27 -913.026100 0.1224 BFGS: 175 19:17:29 -913.032429 0.1428 BFGS: 176 19:17:32 -913.038258 0.1327 BFGS: 177 19:17:37 -913.043145 0.1116 BFGS: 178 19:17:42 -913.046914 0.1230 BFGS: 179 19:17:45 -913.050971 0.1193 BFGS: 180 19:17:49 -913.056907 0.1002 BFGS: 181 19:17:52 -913.064663 0.1495 BFGS: 182 19:17:57 -913.072194 0.1706 BFGS: 183 19:17:59 -913.078454 0.1485 BFGS: 184 19:18:02 -913.084103 0.0927 BFGS: 185 19:18:05 -913.088840 0.0885 BFGS: 186 19:18:09 -913.092447 0.0782 BFGS: 187 19:18:15 -913.094872 0.0908 BFGS: 188 19:18:20 -913.096851 0.1017 BFGS: 189 19:18:24 -913.099157 0.1088 BFGS: 190 19:18:26 -913.102033 0.1067 BFGS: 191 19:18:33 -913.104893 0.0913 BFGS: 192 19:18:39 -913.106880 0.0778 BFGS: 193 19:18:43 -913.107887 0.0800 BFGS: 194 19:18:49 -913.108358 0.0814 BFGS: 195 19:18:55 -913.108656 0.0821 BFGS: 196 19:18:59 -913.108933 0.0825 BFGS: 197 19:19:03 -913.109212 0.0825 BFGS: 198 19:19:08 -913.109477 0.0822 BFGS: 199 19:19:13 -913.109743 0.0817 BFGS: 200 19:19:19 -913.110102 0.0808 BFGS: 201 19:19:22 -913.110686 0.0794 BFGS: 202 19:19:25 -913.111540 0.0772 BFGS: 203 19:19:27 -913.112482 0.0749 BFGS: 204 19:19:30 -913.113316 0.0734 BFGS: 205 19:19:33 -913.114173 0.0724 BFGS: 206 19:19:35 -913.115425 0.0716 BFGS: 207 19:19:39 -913.117268 0.0704 BFGS: 208 19:19:42 -913.119257 0.0690 BFGS: 209 19:19:47 -913.120686 0.0673 BFGS: 210 19:19:51 -913.121639 0.0657 BFGS: 211 19:19:55 -913.122701 0.0634 BFGS: 212 19:19:57 -913.124180 0.0600 BFGS: 213 19:20:00 -913.125631 0.0562 BFGS: 214 19:20:03 -913.126508 0.0541 BFGS: 215 19:20:06 -913.127010 0.0534 BFGS: 216 19:20:11 -913.127609 0.0530 BFGS: 217 19:20:15 -913.128596 0.0521 BFGS: 218 19:20:21 -913.129811 0.0506 BFGS: 219 19:20:24 -913.130716 0.0489 BFGS: 220 19:20:27 -913.131191 0.0479 BFGS: 221 19:20:30 -913.131587 0.0479 BFGS: 222 19:20:33 -913.132284 0.0489 BFGS: 223 19:20:35 -913.133404 0.0509 BFGS: 224 19:20:38 -913.134531 0.0504 BFGS: 225 19:20:41 -913.135072 0.0492 BFGS: 226 19:20:43 -913.135243 0.0471 BFGS: 227 19:20:45 -913.135355 0.0462 BFGS: 228 19:20:48 -913.135596 0.0441 BFGS: 229 19:20:53 -913.136120 0.0435 BFGS: 230 19:20:58 -913.137165 0.0429 BFGS: 231 19:21:01 -913.138552 0.0429 BFGS: 232 19:21:05 -913.139905 0.0453 BFGS: 233 19:21:08 -913.140357 0.0468 BFGS: 234 19:21:11 -913.140459 0.0478 BFGS: 235 19:21:15 -913.140509 0.0482 BFGS: 236 19:21:19 -913.140648 0.0488 BFGS: 237 19:21:25 -913.140968 0.0498 BFGS: 238 19:21:29 -913.141806 0.0514 BFGS: 239 19:21:34 -913.143078 0.0527 BFGS: 240 19:21:37 -913.144662 0.0534 BFGS: 241 19:21:43 -913.146450 0.0540 BFGS: 242 19:21:50 -913.148166 0.0554 BFGS: 243 19:21:52 -913.149836 0.0558 BFGS: 244 19:21:58 -913.151464 0.0555 BFGS: 245 19:22:01 -913.153045 0.0547 BFGS: 246 19:22:02 -913.154575 0.0535 BFGS: 247 19:22:07 -913.156049 0.0522 BFGS: 248 19:22:11 -913.157462 0.0517 BFGS: 249 19:22:16 -913.158813 0.0512 BFGS: 250 19:22:20 -913.160101 0.0507 BFGS: 251 19:22:24 -913.161326 0.0501 BFGS: 252 19:22:29 -913.162489 0.0495 BFGS: 253 19:22:34 -913.163593 0.0490 BFGS: 254 19:22:38 -913.164641 0.0484 BFGS: 255 19:22:41 -913.165635 0.0478 BFGS: 256 19:22:45 -913.166580 0.0473 BFGS: 257 19:22:48 -913.167480 0.0468 BFGS: 258 19:22:51 -913.168338 0.0462 BFGS: 259 19:22:55 -913.169159 0.0457 BFGS: 260 19:22:59 -913.169947 0.0452 BFGS: 261 19:23:02 -913.170707 0.0448 BFGS: 262 19:23:04 -913.171444 0.0443 BFGS: 263 19:23:07 -913.172159 0.0439 BFGS: 264 19:23:12 -913.172859 0.0436 BFGS: 265 19:23:17 -913.173544 0.0432 BFGS: 266 19:23:19 -913.174219 0.0430 BFGS: 267 19:23:22 -913.174886 0.0427 BFGS: 268 19:23:24 -913.175547 0.0424 BFGS: 269 19:23:27 -913.176204 0.0421 BFGS: 270 19:23:30 -913.176859 0.0418 BFGS: 271 19:23:33 -913.177514 0.0413 BFGS: 272 19:23:37 -913.178173 0.0409 BFGS: 273 19:23:42 -913.178844 0.0408 BFGS: 274 19:23:49 -913.179531 0.0405 BFGS: 275 19:23:55 -913.180237 0.0400 BFGS: 276 19:23:59 -913.180963 0.0395 BFGS: 277 19:24:02 -913.181705 0.0388 BFGS: 278 19:24:04 -913.182460 0.0381 BFGS: 279 19:24:07 -913.183224 0.0373 BFGS: 280 19:24:12 -913.183995 0.0367 BFGS: 281 19:24:19 -913.184769 0.0364 BFGS: 282 19:24:26 -913.185545 0.0362 BFGS: 283 19:24:30 -913.186319 0.0359 BFGS: 284 19:24:33 -913.187091 0.0357 BFGS: 285 19:24:38 -913.187858 0.0356 BFGS: 286 19:24:40 -913.188616 0.0354 BFGS: 287 19:24:42 -913.189362 0.0353 BFGS: 288 19:24:46 -913.190091 0.0353 BFGS: 289 19:24:48 -913.190795 0.0352 BFGS: 290 19:24:51 -913.191466 0.0352 BFGS: 291 19:24:54 -913.192092 0.0353 BFGS: 292 19:24:56 -913.192653 0.0354 BFGS: 293 19:24:59 -913.193108 0.0357 BFGS: 294 19:25:02 -913.193292 0.0360 BFGS: 295 19:25:06 -913.193386 0.0363 BFGS: 296 19:25:11 -913.193510 0.0369 BFGS: 297 19:25:14 -913.193600 0.0375 BFGS: 298 19:25:18 -913.193673 0.0381 BFGS: 299 19:25:21 -913.193728 0.0388 BFGS: 300 19:25:23 -913.193759 0.0396 BFGS: 301 19:25:25 -913.193772 0.0397 BFGS: 302 19:25:32 -913.193785 0.0397 BFGS: 303 19:25:37 -913.193787 0.0397 BFGS: 304 19:25:40 -913.193803 0.0398 BFGS: 305 19:25:44 -913.193823 0.0399 BFGS: 306 19:25:47 -913.193893 0.0402 BFGS: 307 19:25:50 -913.194057 0.0406 BFGS: 308 19:25:52 -913.194500 0.0412 BFGS: 309 19:25:55 -913.195493 0.0420 BFGS: 310 19:25:57 -913.197063 0.0464 BFGS: 311 19:25:59 -913.198799 0.0512 BFGS: 312 19:26:04 -913.200639 0.0548 BFGS: 313 19:26:08 -913.202563 0.0575 BFGS: 314 19:26:10 -913.204553 0.0595 BFGS: 315 19:26:13 -913.206595 0.0611 BFGS: 316 19:26:19 -913.208677 0.0624 BFGS: 317 19:26:22 -913.210790 0.0633 BFGS: 318 19:26:31 -913.212926 0.0641 BFGS: 319 19:26:40 -913.215080 0.0645 BFGS: 320 19:26:45 -913.217245 0.0649 BFGS: 321 19:26:51 -913.219417 0.0649 BFGS: 322 19:26:56 -913.221587 0.0651 BFGS: 323 19:27:00 -913.223757 0.0648 BFGS: 324 19:27:02 -913.225914 0.0647 BFGS: 325 19:27:03 -913.228066 0.0643 BFGS: 326 19:27:07 -913.230203 0.0639 BFGS: 327 19:27:10 -913.232328 0.0634 BFGS: 328 19:27:15 -913.234434 0.0628 BFGS: 329 19:27:20 -913.236521 0.0622 BFGS: 330 19:27:23 -913.238585 0.0615 BFGS: 331 19:27:25 -913.240625 0.0607 BFGS: 332 19:27:28 -913.242638 0.0599 BFGS: 333 19:27:30 -913.244622 0.0590 BFGS: 334 19:27:34 -913.246576 0.0581 BFGS: 335 19:27:38 -913.248499 0.0571 BFGS: 336 19:27:40 -913.250389 0.0561 BFGS: 337 19:27:44 -913.252245 0.0551 BFGS: 338 19:27:47 -913.254066 0.0540 BFGS: 339 19:27:50 -913.255851 0.0529 BFGS: 340 19:27:53 -913.257599 0.0518 BFGS: 341 19:27:55 -913.259308 0.0507 BFGS: 342 19:27:59 -913.260978 0.0495 BFGS: 343 19:28:00 -913.262608 0.0483 BFGS: 344 19:28:03 -913.264196 0.0471 BFGS: 345 19:28:09 -913.265744 0.0459 BFGS: 346 19:28:13 -913.267248 0.0446 BFGS: 347 19:28:19 -913.268711 0.0433 BFGS: 348 19:28:21 -913.270129 0.0421 BFGS: 349 19:28:25 -913.271505 0.0407 BFGS: 350 19:28:28 -913.272834 0.0394 BFGS: 351 19:28:31 -913.274122 0.0381 BFGS: 352 19:28:33 -913.275358 0.0368 BFGS: 353 19:28:38 -913.276557 0.0353 BFGS: 354 19:28:40 -913.277697 0.0340 BFGS: 355 19:28:45 -913.278805 0.0325 BFGS: 356 19:28:49 -913.279851 0.0312 BFGS: 357 19:28:52 -913.280860 0.0297 BFGS: 358 19:28:55 -913.281814 0.0283 BFGS: 359 19:28:59 -913.282723 0.0268 BFGS: 360 19:29:01 -913.283581 0.0254 BFGS: 361 19:29:04 -913.284390 0.0239 BFGS: 362 19:29:10 -913.285149 0.0224 BFGS: 363 19:29:15 -913.285859 0.0209 BFGS: 364 19:29:19 -913.286517 0.0194 BFGS: 365 19:29:22 -913.287124 0.0178 BFGS: 366 19:29:26 -913.287680 0.0163 BFGS: 367 19:29:30 -913.288184 0.0147 BFGS: 368 19:29:35 -913.288636 0.0132 BFGS: 369 19:29:39 -913.289035 0.0116 BFGS: 370 19:29:44 -913.289381 0.0100 BFGS: 371 19:29:49 -913.289674 0.0084 BFGS: 372 19:29:50 -913.289913 0.0068 BFGS: 373 19:29:54 -913.290097 0.0051 BFGS: 374 19:30:00 -913.290227 0.0034 BFGS: 375 19:30:06 -913.290302 0.0017 BFGS: 376 19:30:08 -913.290322 0.0003 BFGS: 377 19:30:12 -913.290322 0.0002 BFGS: 378 19:30:18 -913.290322 0.0002 BFGS: 379 19:30:20 -913.290322 0.0000 BFGS: 380 19:30:23 -913.290322 0.0000 BFGS: 381 19:30:27 -913.290322 0.0000 BFGS: 382 19:30:33 -913.290322 0.0000 BFGS: 383 19:30:37 -913.290322 0.0000 BFGS: 384 19:30:43 -913.290322 0.0000 BFGS: 385 19:30:48 -913.290322 0.0000 BFGS: 386 19:30:50 -913.290322 0.0000 BFGS: 387 19:30:55 -913.290322 0.0000 BFGS: 388 19:31:02 -913.290322 0.0000 Minimization converged after 388 steps. Maximum force component: 2.702622416158695e-09 eV/Angstrom Maximum stress component: 3.249184369146353e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.18689133e-35 5.90318021e-01 1.00308830e-01] [9.14049714e-35 4.09681979e-01 1.00308830e-01] [0.00000000e+00 5.90318021e-01 8.99691170e-01] [0.00000000e+00 4.09681979e-01 8.99691170e-01] [5.00000000e-01 9.03180213e-02 6.00308830e-01] [5.00000000e-01 9.09681979e-01 6.00308830e-01] [5.00000000e-01 9.03180213e-02 3.99691170e-01] [5.00000000e-01 9.09681979e-01 3.99691170e-01] [7.46727104e-01 9.19615426e-01 1.94349764e-16] [2.53272896e-01 8.03845742e-02 1.94349764e-16] [2.53272896e-01 9.19615426e-01 1.94349764e-16] [7.46727104e-01 8.03845742e-02 1.94349764e-16] [2.46727104e-01 4.19615426e-01 5.00000000e-01] [7.53272896e-01 5.80384574e-01 5.00000000e-01] [7.53272896e-01 4.19615426e-01 5.00000000e-01] [2.46727104e-01 5.80384574e-01 5.00000000e-01] [8.73998102e-01 0.00000000e+00 4.14036569e-01] [1.26001898e-01 0.00000000e+00 4.14036569e-01] [1.26001898e-01 0.00000000e+00 5.85963431e-01] [8.73998102e-01 0.00000000e+00 5.85963431e-01] [3.73998102e-01 5.00000000e-01 9.14036569e-01] [6.26001898e-01 5.00000000e-01 9.14036569e-01] [6.26001898e-01 5.00000000e-01 8.59634307e-02] [3.73998102e-01 5.00000000e-01 8.59634307e-02] [3.11110743e-01 2.75135469e-01 7.62800041e-01] [6.88889257e-01 7.24864531e-01 7.62800041e-01] [6.88889257e-01 2.75135469e-01 2.37199959e-01] [3.11110743e-01 7.24864531e-01 2.37199959e-01] [8.11110743e-01 7.75135469e-01 2.62800041e-01] [1.88889257e-01 2.24864531e-01 2.62800041e-01] [1.88889257e-01 7.75135469e-01 7.37199959e-01] [8.11110743e-01 2.24864531e-01 7.37199959e-01] [6.88889257e-01 7.24864531e-01 2.37199959e-01] [3.11110743e-01 2.75135469e-01 2.37199959e-01] [3.11110743e-01 7.24864531e-01 7.62800041e-01] [6.88889257e-01 2.75135469e-01 7.62800041e-01] [1.88889257e-01 2.24864531e-01 7.37199959e-01] [8.11110743e-01 7.75135469e-01 7.37199959e-01] [8.11110743e-01 2.24864531e-01 2.62800041e-01] [1.88889257e-01 7.75135469e-01 2.62800041e-01] [3.80425382e-01 3.62657755e-01 8.22988526e-01] [6.19574618e-01 6.37342245e-01 8.22988526e-01] [6.19574618e-01 3.62657755e-01 1.77011474e-01] [3.80425382e-01 6.37342245e-01 1.77011474e-01] [8.80425382e-01 8.62657755e-01 3.22988526e-01] [1.19574618e-01 1.37342245e-01 3.22988526e-01] [1.19574618e-01 8.62657755e-01 6.77011474e-01] [8.80425382e-01 1.37342245e-01 6.77011474e-01] [6.19574618e-01 6.37342245e-01 1.77011474e-01] [3.80425382e-01 3.62657755e-01 1.77011474e-01] [3.80425382e-01 6.37342245e-01 8.22988526e-01] [6.19574618e-01 3.62657755e-01 8.22988526e-01] [1.19574618e-01 1.37342245e-01 6.77011474e-01] [8.80425382e-01 8.62657755e-01 6.77011474e-01] [8.80425382e-01 1.37342245e-01 3.22988526e-01] [1.19574618e-01 8.62657755e-01 3.22988526e-01] [2.48506116e-01 3.32031527e-01 6.38181264e-01] [7.51493884e-01 6.67968473e-01 6.38181264e-01] [7.51493884e-01 3.32031527e-01 3.61818736e-01] [2.48506116e-01 6.67968473e-01 3.61818736e-01] [7.48506116e-01 8.32031527e-01 1.38181264e-01] [2.51493884e-01 1.67968473e-01 1.38181264e-01] [2.51493884e-01 8.32031527e-01 8.61818736e-01] [7.48506116e-01 1.67968473e-01 8.61818736e-01] [7.51493884e-01 6.67968473e-01 3.61818736e-01] [2.48506116e-01 3.32031527e-01 3.61818736e-01] [2.48506116e-01 6.67968473e-01 6.38181264e-01] [7.51493884e-01 3.32031527e-01 6.38181264e-01] [2.51493884e-01 1.67968473e-01 8.61818736e-01] [7.48506116e-01 8.32031527e-01 8.61818736e-01] [7.48506116e-01 1.67968473e-01 1.38181264e-01] [2.51493884e-01 8.32031527e-01 1.38181264e-01] [4.57594430e-01 3.01819327e-01 7.80363157e-01] [5.42405570e-01 6.98180673e-01 7.80363157e-01] [5.42405570e-01 3.01819327e-01 2.19636843e-01] [4.57594430e-01 6.98180673e-01 2.19636843e-01] [9.57594430e-01 8.01819327e-01 2.80363157e-01] [4.24055699e-02 1.98180673e-01 2.80363157e-01] [4.24055699e-02 8.01819327e-01 7.19636843e-01] [9.57594430e-01 1.98180673e-01 7.19636843e-01] [5.42405570e-01 6.98180673e-01 2.19636843e-01] [4.57594430e-01 3.01819327e-01 2.19636843e-01] [4.57594430e-01 6.98180673e-01 7.80363157e-01] [5.42405570e-01 3.01819327e-01 7.80363157e-01] [4.24055699e-02 1.98180673e-01 7.19636843e-01] [9.57594430e-01 8.01819327e-01 7.19636843e-01] [9.57594430e-01 1.98180673e-01 2.80363157e-01] [4.24055699e-02 8.01819327e-01 2.80363157e-01] [3.55875391e-01 1.37580285e-01 6.69832101e-01] [6.44124609e-01 8.62419715e-01 6.69832101e-01] [6.44124609e-01 1.37580285e-01 3.30167899e-01] [3.55875391e-01 8.62419715e-01 3.30167899e-01] [8.55875391e-01 6.37580285e-01 1.69832101e-01] [1.44124609e-01 3.62419715e-01 1.69832101e-01] [1.44124609e-01 6.37580285e-01 8.30167899e-01] [8.55875391e-01 3.62419715e-01 8.30167899e-01] [6.44124609e-01 8.62419715e-01 3.30167899e-01] [3.55875391e-01 1.37580285e-01 3.30167899e-01] [3.55875391e-01 8.62419715e-01 6.69832101e-01] [6.44124609e-01 1.37580285e-01 6.69832101e-01] [1.44124609e-01 3.62419715e-01 8.30167899e-01] [8.55875391e-01 6.37580285e-01 8.30167899e-01] [8.55875391e-01 3.62419715e-01 1.69832101e-01] [1.44124609e-01 6.37580285e-01 1.69832101e-01] [4.34344142e-01 1.64313762e-01 6.77243574e-01] [5.65655858e-01 8.35686238e-01 6.77243574e-01] [5.65655858e-01 1.64313762e-01 3.22756426e-01] [4.34344142e-01 8.35686238e-01 3.22756426e-01] [9.34344142e-01 6.64313762e-01 1.77243574e-01] [6.56558584e-02 3.35686238e-01 1.77243574e-01] [6.56558584e-02 6.64313762e-01 8.22756426e-01] [9.34344142e-01 3.35686238e-01 8.22756426e-01] [5.65655858e-01 8.35686238e-01 3.22756426e-01] [4.34344142e-01 1.64313762e-01 3.22756426e-01] [4.34344142e-01 8.35686238e-01 6.77243574e-01] [5.65655858e-01 1.64313762e-01 6.77243574e-01] [6.56558584e-02 3.35686238e-01 8.22756426e-01] [9.34344142e-01 6.64313762e-01 8.22756426e-01] [9.34344142e-01 3.35686238e-01 1.77243574e-01] [6.56558584e-02 6.64313762e-01 1.77243574e-01]] cellpar = Cell([[16.97626702324298, 0.0, 0.0], [0.0, 8.888246127257565, -1.2716607678865992e-32], [0.0, 2.0624100152510384e-31, 8.437207915945313]]) forces = [[ 0.00000000e+00 1.67716938e-09 2.42972515e-09] [ 0.00000000e+00 -1.67716938e-09 2.42972515e-09] [ 0.00000000e+00 1.67716938e-09 -2.42972515e-09] [ 0.00000000e+00 -1.67716938e-09 -2.42972515e-09] [ 0.00000000e+00 1.67716938e-09 2.42972515e-09] [ 0.00000000e+00 -1.67716938e-09 2.42972515e-09] [ 0.00000000e+00 1.67716938e-09 -2.42972515e-09] [ 2.61560808e-32 -1.67716938e-09 -2.42972515e-09] [-4.12885293e-10 1.41404556e-10 -2.02310584e-43] [ 4.12885293e-10 -1.41404556e-10 2.02310584e-43] [ 4.12885293e-10 1.41404556e-10 -2.02310584e-43] [-4.12885293e-10 -1.41404556e-10 2.02310584e-43] [-4.12885293e-10 1.41404556e-10 -2.02310584e-43] [ 4.12885293e-10 -1.41404556e-10 2.02310584e-43] [ 4.12885293e-10 1.41404556e-10 -2.02310584e-43] [-4.12885293e-10 -1.41404556e-10 2.02310584e-43] [ 2.68163294e-09 6.60635081e-41 2.70262242e-09] [-2.68163294e-09 6.60635081e-41 2.70262242e-09] [-2.68163294e-09 -6.60635081e-41 -2.70262242e-09] [ 2.68163294e-09 -6.60635081e-41 -2.70262242e-09] [ 2.68163294e-09 1.09556092e-31 2.70262242e-09] [-2.68163294e-09 6.60635081e-41 2.70262242e-09] [-2.68163294e-09 -6.60635081e-41 -2.70262242e-09] [ 2.68163294e-09 -6.60635081e-41 -2.70262242e-09] [ 1.81898290e-09 1.52826162e-09 -2.11040870e-09] [-1.81898290e-09 -1.52826162e-09 -2.11040870e-09] [-1.81898290e-09 1.52826162e-09 2.11040870e-09] [ 1.81898290e-09 -1.52826162e-09 2.11040870e-09] [ 1.81898290e-09 1.52826162e-09 -2.11040870e-09] [-1.81898290e-09 -1.52826162e-09 -2.11040870e-09] [-1.81898290e-09 1.52826162e-09 2.11040870e-09] [ 1.81898290e-09 -1.52826162e-09 2.11040870e-09] [-1.81898290e-09 -1.52826162e-09 2.11040870e-09] [ 1.81898290e-09 1.52826162e-09 2.11040870e-09] [ 1.81898290e-09 -1.52826162e-09 -2.11040870e-09] [-1.81898290e-09 1.52826162e-09 -2.11040870e-09] [-1.81898290e-09 -1.52826162e-09 2.11040870e-09] [ 1.81898290e-09 1.52826162e-09 2.11040870e-09] [ 1.81898290e-09 -1.52826162e-09 -2.11040870e-09] [-1.81898290e-09 1.52826162e-09 -2.11040870e-09] [ 2.83196676e-10 -2.28956179e-09 2.02908196e-10] [-2.83196676e-10 2.28956179e-09 2.02908196e-10] [-2.83196676e-10 -2.28956179e-09 -2.02908196e-10] [ 2.83196676e-10 2.28956179e-09 -2.02908196e-10] [ 2.83196676e-10 -2.28956179e-09 2.02908196e-10] [-2.83196676e-10 2.28956179e-09 2.02908196e-10] [-2.83196676e-10 -2.28956179e-09 -2.02908196e-10] [ 2.83196676e-10 2.28956179e-09 -2.02908196e-10] [-2.83196676e-10 2.28956179e-09 -2.02908196e-10] [ 2.83196676e-10 -2.28956179e-09 -2.02908196e-10] [ 2.83196676e-10 2.28956179e-09 2.02908196e-10] [-2.83196676e-10 -2.28956179e-09 2.02908196e-10] [-2.83196676e-10 2.28956179e-09 -2.02908196e-10] [ 2.83196676e-10 -2.28956179e-09 -2.02908196e-10] [ 2.83196676e-10 2.28956179e-09 2.02908196e-10] [-2.83196676e-10 -2.28956179e-09 2.02908196e-10] [ 3.13562885e-10 -1.04025956e-09 1.43632402e-11] [-3.13562885e-10 1.04025956e-09 1.43632402e-11] [-3.13562885e-10 -1.04025956e-09 -1.43632402e-11] [ 3.13562885e-10 1.04025956e-09 -1.43632402e-11] [ 3.13562885e-10 -1.04025956e-09 1.43632402e-11] [-3.13562885e-10 1.04025956e-09 1.43632402e-11] [-3.13562885e-10 -1.04025956e-09 -1.43632402e-11] [ 3.13562885e-10 1.04025956e-09 -1.43632402e-11] [-3.13562885e-10 1.04025956e-09 -1.43632402e-11] [ 3.13562885e-10 -1.04025956e-09 -1.43632402e-11] [ 3.13562885e-10 1.04025956e-09 1.43632402e-11] [-3.13562885e-10 -1.04025956e-09 1.43632402e-11] [-3.13562885e-10 1.04025956e-09 -1.43632402e-11] [ 3.13562885e-10 -1.04025956e-09 -1.43632402e-11] [ 3.13562885e-10 1.04025956e-09 1.43632402e-11] [-3.13562885e-10 -1.04025956e-09 1.43632402e-11] [ 1.26311683e-11 8.75003061e-10 -4.77294442e-10] [-1.26311683e-11 -8.75003061e-10 -4.77294442e-10] [-1.26311683e-11 8.75003061e-10 4.77294442e-10] [ 1.26311683e-11 -8.75003061e-10 4.77294442e-10] [ 1.26311683e-11 8.75003061e-10 -4.77294442e-10] [-1.26311683e-11 -8.75003061e-10 -4.77294442e-10] [-1.26311683e-11 8.75003061e-10 4.77294442e-10] [ 1.26311683e-11 -8.75003061e-10 4.77294442e-10] [-1.26311683e-11 -8.75003061e-10 4.77294442e-10] [ 1.26311683e-11 8.75003061e-10 4.77294442e-10] [ 1.26311683e-11 -8.75003061e-10 -4.77294442e-10] [-1.26311683e-11 8.75003061e-10 -4.77294442e-10] [-1.26311683e-11 -8.75003061e-10 4.77294442e-10] [ 1.26311683e-11 8.75003061e-10 4.77294442e-10] [ 1.26311683e-11 -8.75003061e-10 -4.77294442e-10] [-1.26311683e-11 8.75003061e-10 -4.77294442e-10] [-1.98988703e-09 1.54010208e-09 1.66017129e-09] [ 1.98988703e-09 -1.54010208e-09 1.66017129e-09] [ 1.98988703e-09 1.54010208e-09 -1.66017129e-09] [-1.98988703e-09 -1.54010208e-09 -1.66017129e-09] [-1.98988703e-09 1.54010208e-09 1.66017129e-09] [ 1.98988703e-09 -1.54010208e-09 1.66017129e-09] [ 1.98988703e-09 1.54010208e-09 -1.66017129e-09] [-1.98988703e-09 -1.54010208e-09 -1.66017129e-09] [ 1.98988703e-09 -1.54010208e-09 -1.66017129e-09] [-1.98988703e-09 1.54010208e-09 -1.66017129e-09] [-1.98988703e-09 -1.54010208e-09 1.66017129e-09] [ 1.98988703e-09 1.54010208e-09 1.66017129e-09] [ 1.98988703e-09 -1.54010208e-09 -1.66017129e-09] [-1.98988703e-09 1.54010208e-09 -1.66017129e-09] [-1.98988703e-09 -1.54010208e-09 1.66017129e-09] [ 1.98988703e-09 1.54010208e-09 1.66017129e-09] [-1.96522562e-10 1.35867322e-09 1.49581675e-09] [ 1.96522562e-10 -1.35867322e-09 1.49581675e-09] [ 1.96522562e-10 1.35867322e-09 -1.49581675e-09] [-1.96522562e-10 -1.35867322e-09 -1.49581675e-09] [-1.96522562e-10 1.35867322e-09 1.49581675e-09] [ 1.96522562e-10 -1.35867322e-09 1.49581675e-09] [ 1.96522562e-10 1.35867322e-09 -1.49581675e-09] [-1.96522562e-10 -1.35867322e-09 -1.49581675e-09] [ 1.96522562e-10 -1.35867322e-09 -1.49581675e-09] [-1.96522562e-10 1.35867322e-09 -1.49581675e-09] [-1.96522562e-10 -1.35867322e-09 1.49581675e-09] [ 1.96522562e-10 1.35867322e-09 1.49581675e-09] [ 1.96522562e-10 -1.35867322e-09 -1.49581675e-09] [-1.96522562e-10 1.35867322e-09 -1.49581675e-09] [-1.96522562e-10 -1.35867322e-09 1.49581675e-09] [ 1.96522562e-10 1.35867322e-09 1.49581675e-09]] stress = [-2.09559918e-11 1.01810172e-11 -3.24918437e-11 1.64363596e-34 0.00000000e+00 0.00000000e+00] energy per atom = -0.21640215582871652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0